2-bromo-4,6-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 89041
• Molecular Formular: C6H2BrCl3O2S
• Molecular Mass: 324.40688
• Monoisotopic Mass: 321.80244534
• SMILES: S(=O)(=O)(c1c(cc(cc1Cl)Cl)Br)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2BrCl3O2S/c7-4-1-3(8)2-5(9)6(4)13(10,11)12/h1-2H
• InChIKey: FWBOGDGDIZUVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4,6-dichlorobenzenesulfonyl chloride
• Synonyms: 2-Bromo-4,6-dichlorobenzenesulphonyl chloride

Database IDs

• MDL Number: MFCD03094652
• PubChem SID: 162075927
• PubChem CID: 2737467

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.896391
• LogD (pH = 7.4): 3.896391
• Log P: 3.896391
• Molar Refractivity: 57.4846 cm^3
• Polarizability: 23.4574 Å^3
• Polar Surface Area: 34.14 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant